4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide

C21H22N4O3 — CID 135716114

IUPAC4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(Cn3nc(C)cc3C)cc2)ccc1O
InChIInChI=1S/C21H22N4O3/c1-14-10-15(2)25(24-14)13-16-4-7-18(8-5-16)21(27)23-22-12-17-6-9-19(26)20(11-17)28-3/h4-12,26H,13H2,1-3H3,(H,23,27)/b22-12+
InChIKeyZKKCFIBTHPKDSZ-WSDLNYQXSA-N
MW378.43 g/mol
LogP3.03
Rot. Bonds6

About 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide (PubChem CID 135716114) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
PubChem CID135716114
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(Cn3nc(C)cc3C)cc2)ccc1O
InChIInChI=1S/C21H22N4O3/c1-14-10-15(2)25(24-14)13-16-4-7-18(8-5-16)21(27)23-22-12-17-6-9-19(26)20(11-17)28-3/h4-12,26H,13H2,1-3H3,(H,23,27)/b22-12+
InChIKeyZKKCFIBTHPKDSZ-WSDLNYQXSA-N
XLogP3.03
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dimethylpyrazol-1-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136663517
N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 135842140
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 6874502
N-[(3-bromophenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 3986151
4-(aminomethyl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 135899399
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 135533865
4-[(4-chloropyrazol-1-yl)methyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 1020955
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(pyridin-3-ylmethylideneamino)benzamide
CID 724393
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 6253764
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-4-carboxamide;methanol
CID 139073608
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 689512
4-ethoxy-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 135716598

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide (CID 135716114) is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide is COc1cc(/C=N/NC(=O)c2ccc(Cn3nc(C)cc3C)cc2)ccc1O.
What is the InChIKey of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is ZKKCFIBTHPKDSZ-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14-10-15(2)25(24-14)13-16-4-7-18(8-5-16)21(27)23-22-12-17-6-9-19(26)20(11-17)28-3/h4-12,26H,13H2,1-3H3,(H,23,27)/b22-12+.
What are the key properties of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide?
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 378.43 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 135716114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).